GENERAL INFO

Title: /1Fe_R_F/E_h2o_oh_iii/LS 1Fe_OH-LS-axial_R-F
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194486
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C14H26FFeN4O2
Calculation type: Geometry optimization Minimum
Method(s): UTPSSh
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 2

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1141.72141950 Eh

Spin

S^2

S**2 before annihilation = 0.8244

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0283 7.4836 3.5150 8.8051

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3589 -101.6530 -104.5300 -0.7182 4.0611 -9.5677

JOB |

Energies

Energy Value Units
SCF Done: -1141.72141950 Eh
Zero-point correction 0.416280 Eh
Thermal correction to Energy 0.437894 Eh
Thermal correction to Enthalpy 0.438838 Eh
Thermal correction to Gibbs Free Energy 0.368862 Eh
Sum of electronic and zero-point Energies -1141.305139 Eh
Sum of electronic and thermal Energies -1141.283525 Eh
Sum of electronic and thermal Enthalpies -1141.282581 Eh
Sum of electronic and thermal Free Energies -1141.352558 Eh

Spin

S^2

S**2 before annihilation = 0.8244

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0283 7.4836 3.5150 8.8051

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3589 -101.6530 -104.5300 -0.7182 4.0611 -9.5677

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